2-bromo-3-chloro-5-ethoxy-4-hydroxybenzaldehyde

• ChemBase ID: 311565
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: c1(c(c(cc(c1Br)C=O)OCC)O)Cl
• Canonical SMILES: CCOc1cc(C=O)c(c(c1O)Cl)Br
• InChI: InChI=1S/C9H8BrClO3/c1-2-14-6-3-5(4-12)7(10)8(11)9(6)13/h3-4,13H,2H2,1H3
• InChIKey: MVMATNKFDAXVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloro-5-ethoxy-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-3-chloro-5-ethoxy-4-hydroxybenzaldehyde
• Synonyms: 2-bromo-3-chloro-5-ethoxy-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 597545-04-5
• MDL Number: MFCD03923602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8000119
• LogD (pH = 7.4): 1.5219979
• Log P: 2.9541168
• Molar Refractivity: 58.2623 cm^3
• Polarizability: 22.140362 Å^3
• Polar Surface Area: 46.53 Å^2